N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide

C21H21ClF3N3O3 — CID 55347418

IUPACN-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C21H21ClF3N3O3/c1-12-4-5-14(8-13(12)2)20(31)26-10-19(30)28(3)11-18(29)27-15-6-7-17(22)16(9-15)21(23,24)25/h4-9H,10-11H2,1-3H3,(H,26,31)(H,27,29)
InChIKeyQYZLPAHYEVMNBV-UHFFFAOYSA-N
MW455.86 g/mol
LogP3.80
Rot. Bonds6

About N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide

N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide (PubChem CID 55347418) has the molecular formula C21H21ClF3N3O3 and a molecular weight of 455.86 g/mol. Its IUPAC name is N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
PubChem CID55347418
Molecular FormulaC21H21ClF3N3O3
Molecular Weight455.86 g/mol
Exact Mass455.12
IUPAC NameN-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C21H21ClF3N3O3/c1-12-4-5-14(8-13(12)2)20(31)26-10-19(30)28(3)11-18(29)27-15-6-7-17(22)16(9-15)21(23,24)25/h4-9H,10-11H2,1-3H3,(H,26,31)(H,27,29)
InChIKeyQYZLPAHYEVMNBV-UHFFFAOYSA-N
XLogP3.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 55347433
N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide
CID 55833426
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-methoxy-N,4-dimethylbenzamide
CID 55413073
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-methylamino]acetamide
CID 18280045
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-methylbenzamide
CID 26776083
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 9411502
N-[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 9418791
N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 9412782
2-[[2-(4-acetylphenoxy)acetyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 26620158
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzamide
CID 55605846
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-cyclohexyl-N-methylpropanamide
CID 18229226
N-[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-2-methylbenzamide
CID 55347351

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide (CID 55347418) is N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide?
The InChIKey is QYZLPAHYEVMNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3/c1-12-4-5-14(8-13(12)2)20(31)26-10-19(30)28(3)11-18(29)27-15-6-7-17(22)16(9-15)21(23,24)25/h4-9H,10-11H2,1-3H3,(H,26,31)(H,27,29).
What are the key properties of N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide?
N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide has a molecular weight of 455.86 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 55347418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).